1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone

C13H18O2 — CID 102113312

IUPAC1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone
SMILESC/C=C/[C@@]1(C(C)=O)CC=C(C(C)=O)CC1
InChIInChI=1S/C13H18O2/c1-4-7-13(11(3)15)8-5-12(6-9-13)10(2)14/h4-5,7H,6,8-9H2,1-3H3/b7-4+/t13-/m1/s1
InChIKeyAYEDIKCRZYZOLU-WXJAXGNASA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone

1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone (PubChem CID 102113312) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone
PubChem CID102113312
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone
SMILESC/C=C/[C@@]1(C(C)=O)CC=C(C(C)=O)CC1
InChIInChI=1S/C13H18O2/c1-4-7-13(11(3)15)8-5-12(6-9-13)10(2)14/h4-5,7H,6,8-9H2,1-3H3/b7-4+/t13-/m1/s1
InChIKeyAYEDIKCRZYZOLU-WXJAXGNASA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone (CID 102113312) is 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone is C/C=C/[C@@]1(C(C)=O)CC=C(C(C)=O)CC1.
What is the InChIKey of 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone?
The InChIKey is AYEDIKCRZYZOLU-WXJAXGNASA-N. The full InChI is InChI=1S/C13H18O2/c1-4-7-13(11(3)15)8-5-12(6-9-13)10(2)14/h4-5,7H,6,8-9H2,1-3H3/b7-4+/t13-/m1/s1.
What are the key properties of 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone?
1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-acetyl-4-[(E)-prop-1-enyl]cyclohexen-1-yl]ethanone is sourced from PubChem (CID 102113312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).